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Molecule
Phenyl Phenylmethyl Carbonate
CAS: 28170-07-2 · C14H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 28170-07-2
- Molecular Formula
- C14H12O3
- Molecular Mass
- 228.25 g/mol
Identifiers
CAS Registry Number
28170-07-2
SMILES
O=C(OCc1ccccc1)Oc1ccccc1
InChI Key
SNGLYCMNDNOLOF-UHFFFAOYSA-N
InChI
InChI=1S/C14H12O3/c15-14(17-13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2
Names and Synonyms
- Phenyl Phenylmethyl Carbonate Common Name
- Carbonic acid, phenyl phenylmethyl ester Synonym
- Carbonic acid, benzyl phenyl ester Synonym
- Phenyl phenylmethyl carbonate Synonym
- Phenyl benzyl carbonate Synonym
- Benzyl phenyl carbonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 228.25 g/mol | CAS Common Chemistry |
| 228.24699999999999 g/mol | RDKit | |
| 228.247 g/mol | RDKit | |
| Canonical SMILES | O=C(OC=1C=CC=CC1)OCC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H12O3/c15-14(17-13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2 | CAS Common Chemistry |
| InChI Key | InChIKey=SNGLYCMNDNOLOF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Phenyl phenylmethyl carbonate | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 3.4022000000000014 | RDKit |
| 3.4022 | RDKit | |
| Molar Refractivity | 63.69700000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0714 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 228.078644244 g/mol | RDKit |
| Boiling Point | 127-131 °C @ 0.1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
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120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 228.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H12O3.
